3-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 496913
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCn1c(=O)c2c(nc1)cccc2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-22-15-9-8-14(19(22)26)11-24(12-15)18(25)7-4-10-23-13-21-17-6-3-2-5-16(17)20(23)27/h2-3,5-6,13-15H,4,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: YTTSBXAQFYMBBZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl}quinazolin-4-one
• 别名: 3-{4-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-4-oxobutyl}-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34809536
• LogD (pH = 7.4): 0.35012838
• Log P: 0.35015437
• 摩尔折射率: 102.4954 cm^3
• 极化性: 38.074753 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.26
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4